(E)-N'-(4-formyl-3-methyl-1-phenyl-1H-pyrazol-5-yl)-N,N-dimethylmethanimidamide

• ChemBase ID: 39773
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(n(nc(c1C=O)C)c1ccccc1)/N=C/N(C)C
• Canonical SMILES: O=Cc1c(C)nn(c1/N=C/N(C)C)c1ccccc1
• InChI: InChI=1S/C14H16N4O/c1-11-13(9-19)14(15-10-17(2)3)18(16-11)12-7-5-4-6-8-12/h4-10H,1-3H3/b15-10+
• InChIKey: BMBQSBRWMLAZAC-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(4-formyl-3-methyl-1-phenyl-1H-pyrazol-5-yl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(4-formyl-5-methyl-2-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(4-Formyl-3-methyl-1-phenyl-1H-pyrazol-5-yl)-N,N-dimethyliminoformamide

Database IDs

• CAS Number: 58668-41-0
• MDL Number: MFCD03152811
• PubChem SID: 161003080
• PubChem CID: 9581583

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.035775676
• LogD (pH = 7.4): 1.159958
• Log P: 1.5985057
• Molar Refractivity: 77.7029 cm^3
• Polarizability: 28.437874 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 89 °C; 86-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%